4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid

C16H20N2O3 — CID 80537291

IUPAC4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid
SMILESCc1[nH]c2ccc(C(=O)NCCC(C)C(=O)O)cc2c1C
InChIInChI=1S/C16H20N2O3/c1-9(16(20)21)6-7-17-15(19)12-4-5-14-13(8-12)10(2)11(3)18-14/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyBYJKLEHJJYYIDN-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.63
Rot. Bonds5

About 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid

4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80537291) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80537291
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid
SMILESCc1[nH]c2ccc(C(=O)NCCC(C)C(=O)O)cc2c1C
InChIInChI=1S/C16H20N2O3/c1-9(16(20)21)6-7-17-15(19)12-4-5-14-13(8-12)10(2)11(3)18-14/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyBYJKLEHJJYYIDN-UHFFFAOYSA-N
XLogP2.63
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-4-methylpentyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 111461060
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
CID 29032978
N-(2-amino-2-methylpropyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 115303315
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43097887
N-(4-aminobutyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 61258712
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
CID 43109582
2,3-dimethyl-N-(1-methylcyclobutyl)-1H-indole-5-carboxamide
CID 115766234
N-(2-cyclopentylethyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 60732092
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
N-[2-[cyclopropyl(methyl)amino]ethyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 47799154
2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
N-(3-ethylpentan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 63836824

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid (CID 80537291) is 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid is Cc1[nH]c2ccc(C(=O)NCCC(C)C(=O)O)cc2c1C.
What is the InChIKey of 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is BYJKLEHJJYYIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(16(20)21)6-7-17-15(19)12-4-5-14-13(8-12)10(2)11(3)18-14/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid?
4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80537291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).